about
Microtubule stability studied by three-dimensional molecular theory of solvationAn MM/3D-RISM approach for ligand binding affinities.Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.A closure relation to molecular theory of solvation for macromolecules.Efficient treatment of solvation shells in 3D molecular theory of solvation.Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.Donor–Acceptor Small Molecules for Organic Photovoltaics: Single-Atom Substitution (Se or S)Correlation potentials for a multiconfigurational-based density functional theory with exact exchangeUsing on-top pair density for construction of correlation functionals for multideterminant wave functionsModeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Sergey Gusarov
@ast
Sergey Gusarov
@en
Sergey Gusarov
@es
Sergey Gusarov
@nl
Sergey Gusarov
@sl
type
label
Sergey Gusarov
@ast
Sergey Gusarov
@en
Sergey Gusarov
@es
Sergey Gusarov
@nl
Sergey Gusarov
@sl
prefLabel
Sergey Gusarov
@ast
Sergey Gusarov
@en
Sergey Gusarov
@es
Sergey Gusarov
@nl
Sergey Gusarov
@sl
P106
P21
P31
P496
0000-0003-2033-705X